4-{[2-(dimethylamino)ethyl]amino}-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 759830
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCc1occc1
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C17H21N5O2S/c1-11-13-15(18-6-7-22(2)3)20-10-21-17(13)25-14(11)16(23)19-9-12-5-4-8-24-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,23)(H,18,20,21)
• InChIKey: KPUISODPRXFMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)ethyl]amino}-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(dimethylamino)ethyl]amino}-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(dimethylamino)ethyl]amino}-N-(2-furylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.394291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1501782
• LogD (pH = 7.4): 0.55307686
• Log P: 1.8839995
• 摩尔折射率: 100.3453 cm^3
• 极化性: 37.023243 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.38
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6